608926
  -OEChem-04252408593D

 37 39  0     0  0  0  0  0  0999 V2000
    7.9258   -0.4322    0.2661 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    1.9923    0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.2483   -1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -0.9515    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -0.2302    1.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.0484   -0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.9922   -0.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.6191   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    0.9967    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -0.1359   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -0.6559   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.3250    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    0.9260   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    0.1628    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    0.8637    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -1.2251   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    1.3204   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.2062    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    0.9515   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.7756    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -1.3133   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953    0.1882   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.3129    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -2.3693    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -1.8197   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    2.2579    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.7402    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -2.0281   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.9159   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    1.2586   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -0.0949   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157    1.5630    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -2.1679   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.1190    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -2.7136    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -2.6832    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -2.8214    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  3  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 31  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
608926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.12
11 0.62
12 -0.18
13 0.03
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.11
24 0.28
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.36
5 -0.53
6 -0.18
7 -0.43
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
5 6 7 8 9 11 rings
6 10 15 16 20 21 23 rings
6 13 14 17 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
00094A9E00000002

> <PUBCHEM_MMFF94_ENERGY>
89.1323

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336818780607003624
11089746 13 16415473874934342562
11315181 36 17967535661949402597
11646440 116 17703789228537547936
12091667 2 17846214436449012957
12107183 9 15478763445832055302
12236239 1 16630805508460817608
12616971 3 17060620022643796953
13288520 33 17458064872240504101
13533116 47 16128660700778561726
13583140 156 18187358818213789965
13782708 43 18187083974751376970
13862211 1 18060413595459652676
1420 363 18412829075173829276
14251764 18 17275099540556711488
14848160 23 18334012783165256554
14849402 71 15912749713921568792
14856354 85 14979949306997150261
15183329 4 15123505891847508092
15788980 27 18186800279413464364
17349148 13 17275103933506544876
17844677 252 17894635850805692044
18681886 176 17240483641343399288
19377110 9 16487256543267077350
19489759 90 17458062647109932221
200 152 17775559828376119061
20567600 75 18187082823826592598
21033648 29 18268973363047212793
21054139 6 17095241440705702402
21150785 3 17168151152387112710
21267235 1 18202570549727758724
21623969 137 18273219690207519446
21682296 61 17986962860107796110
220451 1 17313101908521923561
23402539 116 15864069858218439375
23522609 53 16271094863628079928
23536379 177 16732981990691321212
23559900 14 17822006532264631109
23569943 247 16485584113330934334
29717793 49 14707212081290273338
314194 84 17846212241831325838
34797466 226 17531541931152078148
3545911 37 18131066031371000884
5104073 3 18058170527451806082
542803 24 15770055030043407604
5718773 13 18190747634196845675
7495541 125 18335988661147375748

> <PUBCHEM_SHAPE_MULTIPOLES>
466.41
17.63
1.62
1.29
16.89
0.39
0.02
5.16
-1.37
-1.54
-0.16
-1.38
0.01
2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.375

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$